Abstract
A formulation for parameter estimation with activity coefficient models is presented based on bilevel programs with nonconvex lower-level programs. The resulting mathematical formulation is solved numerically to global optimality with a deterministic algorithm. The formulation proposed overcomes limitations of state-of-the-art methods for parameter estimation in liquid-liquid equilibria and vapor-liquid(-liquid) equilibria, which result in qualitative and quantitative errors. The following elements of the method described are the main differences from existing methods: (i) necessary and sufficient stability criteria are imposed (as opposed to necessary only); (ii) additional constraints are introduced to ensure the experimentally observed number of phase splits and phases in each phase split; (iii) the best possible fit is guaranteed numerically.
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